Yuxiang Ren

Tianyu Zhang, Yuxiang Ren, Chengbin Hou et al.

Molecular property prediction is a crucial foundation for drug discovery. In recent years, pre-trained deep learning models have been widely applied to this task. Some approaches that incorporate prior biological domain knowledge into the pre-training framework have achieved impressive results. However, these methods heavily rely on biochemical experts, and retrieving and summarizing vast amounts of domain knowledge literature is both time-consuming and expensive. Large Language Models (LLMs) have demonstrated remarkable performance in understanding and efficiently providing general knowledge. Nevertheless, they occasionally exhibit hallucinations and lack precision in generating domain-specific knowledge. Conversely, Domain-specific Small Models (DSMs) possess rich domain knowledge and can accurately calculate molecular domain-related metrics. However, due to their limited model size and singular functionality, they lack the breadth of knowledge necessary for comprehensive representation learning. To leverage the advantages of both approaches in molecular property prediction, we propose a novel Molecular Graph representation learning framework that integrates Large language models and Domain-specific small models (MolGraph-LarDo). Technically, we design a two-stage prompt strategy where DSMs are introduced to calibrate the knowledge provided by LLMs, enhancing the accuracy of domain-specific information and thus enabling LLMs to generate more precise textual descriptions for molecular samples. Subsequently, we employ a multi-modal alignment method to coordinate various modalities, including molecular graphs and their corresponding descriptive texts, to guide the pre-training of molecular representations. Extensive experiments demonstrate the effectiveness of the proposed method.

Wenhao Liu, Zhenyi Lu, Xinyu Hu et al.

High-quality math datasets are crucial for advancing the reasoning abilities of large language models (LLMs). However, existing datasets often suffer from three key issues: outdated and insufficient challenging content, neglecting human-like reasoning, and limited reliability due to single-LLM generation. To address these, we introduce STORM-BORN, an ultra-challenging dataset of mathematical derivations sourced from cutting-edge academic papers, which includes dense human-like approximations and heuristic cues. To ensure the reliability and quality, we propose a novel human-in-the-loop, multi-agent data generation framework, integrating reasoning-dense filters, multi-agent collaboration, and human mathematicians' evaluations. We curated a set of 2,000 synthetic samples and deliberately selected the 100 most difficult problems. Even most advanced models like GPT-o1 solved fewer than 5% of them. Fine-tuning on STORM-BORN boosts accuracy by 7.84% (LLaMA3-8B) and 9.12% (Qwen2.5-7B). As AI approaches mathematician-level reasoning, STORM-BORN provides both a high-difficulty benchmark and a human-like reasoning training resource. Our code and dataset are publicly available at https://github.com/lwhere/STORM-BORN.

Tianyu Zhang, Yuxiang Ren, Wenzheng Feng et al.

Unsupervised graph representation learning is a non-trivial topic. The success of contrastive methods in the unsupervised representation learning on structured data inspires similar attempts on the graph. Existing graph contrastive learning (GCL) aims to learn the invariance across multiple augmentation views, which renders it heavily reliant on the handcrafted graph augmentations. However, inappropriate graph data augmentations can potentially jeopardize such invariance. In this paper, we show the potential hazards of inappropriate augmentations and then propose a novel Collaborative Graph Contrastive Learning framework (CGCL). This framework harnesses multiple graph encoders to observe the graph. Features observed from different encoders serve as the contrastive views in contrastive learning, which avoids inducing unstable perturbation and guarantees the invariance. To ensure the collaboration among diverse graph encoders, we propose the concepts of asymmetric architecture and complementary encoders as the design principle. To further prove the rationality, we utilize two quantitative metrics to measure the assembly of CGCL respectively. Extensive experiments demonstrate the advantages of CGCL in unsupervised graph-level representation learning and the potential of collaborative framework. The source code for reproducibility is available at https://github.com/zhangtia16/CGCL

Heng Zhou, Zhetao Guo, Shuhong Liu et al.

Monocular SLAM has received a lot of attention due to its simple RGB inputs and the lifting of complex sensor constraints. However, existing monocular SLAM systems are designed for bounded scenes, restricting the applicability of SLAM systems. To address this limitation, we propose MoD-SLAM, the first monocular NeRF-based dense mapping method that allows 3D reconstruction in real-time in unbounded scenes. Specifically, we introduce a Gaussian-based unbounded scene representation approach to solve the challenge of mapping scenes without boundaries. This strategy is essential to extend the SLAM application. Moreover, a depth estimation module in the front-end is designed to extract accurate priori depth values to supervise mapping and tracking processes. By introducing a robust depth loss term into the tracking process, our SLAM system achieves more precise pose estimation in large-scale scenes. Our experiments on two standard datasets show that MoD-SLAM achieves competitive performance, improving the accuracy of the 3D reconstruction and localization by up to 30% and 15% respectively compared with existing state-of-the-art monocular SLAM systems.

Jiacheng Cen, Anyi Li, Ning Lin et al.

Equivariant Graph Neural Networks (GNNs) that incorporate E(3) symmetry have achieved significant success in various scientific applications. As one of the most successful models, EGNN leverages a simple scalarization technique to perform equivariant message passing over only Cartesian vectors (i.e., 1st-degree steerable vectors), enjoying greater efficiency and efficacy compared to equivariant GNNs using higher-degree steerable vectors. This success suggests that higher-degree representations might be unnecessary. In this paper, we disprove this hypothesis by exploring the expressivity of equivariant GNNs on symmetric structures, including $k$-fold rotations and regular polyhedra. We theoretically demonstrate that equivariant GNNs will always degenerate to a zero function if the degree of the output representations is fixed to 1 or other specific values. Based on this theoretical insight, we propose HEGNN, a high-degree version of EGNN to increase the expressivity by incorporating high-degree steerable vectors while maintaining EGNN's efficiency through the scalarization trick. Our extensive experiments demonstrate that HEGNN not only aligns with our theoretical analyses on toy datasets consisting of symmetric structures, but also shows substantial improvements on more complicated datasets such as $N$-body and MD17. Our theoretical findings and empirical results potentially open up new possibilities for the research of equivariant GNNs.

Yuxiang Ren, Bo Wang, Jiawei Zhang et al.

The explosive growth of fake news along with destructive effects on politics, economy, and public safety has increased the demand for fake news detection. Fake news on social media does not exist independently in the form of an article. Many other entities, such as news creators, news subjects, and so on, exist on social media and have relationships with news articles. Different entities and relationships can be modeled as a heterogeneous information network (HIN). In this paper, we attempt to solve the fake news detection problem with the support of a news-oriented HIN. We propose a novel fake news detection framework, namely Adversarial Active Learning-based Heterogeneous Graph Neural Network (AA-HGNN) which employs a novel hierarchical attention mechanism to perform node representation learning in the HIN. AA-HGNN utilizes an active learning framework to enhance learning performance, especially when facing the paucity of labeled data. An adversarial selector will be trained to query high-value candidates for the active learning framework. When the adversarial active learning is completed, AA-HGNN detects fake news by classifying news article nodes. Experiments with two real-world fake news datasets show that our model can outperform text-based models and other graph-based models when using less labeled data benefiting from the adversarial active learning. As a model with generalizability, AA-HGNN also has the ability to be widely used in other node classification-related applications on heterogeneous graphs.

Yuxiang Ren, Jiyang Bai, Jiawei Zhang

Graph classification is a critical research problem in many applications from different domains. In order to learn a graph classification model, the most widely used supervision component is an output layer together with classification loss (e.g.,cross-entropy loss together with softmax or margin loss). In fact, the discriminative information among instances are more fine-grained, which can benefit graph classification tasks. In this paper, we propose the novel Label Contrastive Coding based Graph Neural Network (LCGNN) to utilize label information more effectively and comprehensively. LCGNN still uses the classification loss to ensure the discriminability of classes. Meanwhile, LCGNN leverages the proposed Label Contrastive Loss derived from self-supervised learning to encourage instance-level intra-class compactness and inter-class separability. To power the contrastive learning, LCGNN introduces a dynamic label memory bank and a momentum updated encoder. Our extensive evaluations with eight benchmark graph datasets demonstrate that LCGNN can outperform state-of-the-art graph classification models. Experimental results also verify that LCGNN can achieve competitive performance with less training data because LCGNN exploits label information comprehensively.

Jiyang Bai, Yuxiang Ren, Jiawei Zhang

Graph neural networks (GNNs) have achieved outstanding performance in learning graph-structured data and various tasks. However, many current GNNs suffer from three common problems when facing large-size graphs or using a deeper structure: neighbors explosion, node dependence, and oversmoothing. Such problems attribute to the data structures of the graph itself or the designing of the multi-layers GNNs framework, and can lead to low training efficiency and high space complexity. To deal with these problems, in this paper, we propose a general subgraph-based training framework, namely Ripple Walk Training (RWT), for deep and large graph neural networks. RWT samples subgraphs from the full graph to constitute a mini-batch, and the full GNN is updated based on the mini-batch gradient. We analyze the high-quality subgraphs to train GNNs in a theoretical way. A novel sampling method Ripple Walk Sampler works for sampling these high-quality subgraphs to constitute the mini-batch, which considers both the randomness and connectivity of the graph-structured data. Extensive experiments on different sizes of graphs demonstrate the effectiveness and efficiency of RWT in training various GNNs (GCN & GAT).

Yuxiang Ren, Jiawei Zhang

The viral spread of fake news has caused great social harm, making fake news detection an urgent task. Current fake news detection methods rely heavily on text information by learning the extracted news content or writing style of internal knowledge. However, deliberate rumors can mask writing style, bypassing language models and invalidating simple text-based models. In fact, news articles and other related components (such as news creators and news topics) can be modeled as a heterogeneous information network (HIN for short). In this paper, we propose a novel fake news detection framework, namely Hierarchical Graph Attention Network(HGAT), which uses a novel hierarchical attention mechanism to perform node representation learning in HIN, and then detects fake news by classifying news article nodes. Experiments on two real-world fake news datasets show that HGAT can outperform text-based models and other network-based models. In addition, the experiment proved the expandability and generalizability of our for graph representation learning and other node classification related applications in heterogeneous graphs.

Yuxiang Ren, Hao Zhu, Jiawei Zhang et al.

Fraud detection is extremely critical for e-commerce business. It is the intent of the companies to detect and prevent fraud as early as possible. Existing fraud detection methods try to identify unexpected dense subgraphs and treat related nodes as suspicious. Spectral relaxation-based methods solve the problem efficiently but hurt the performance due to the relaxed constraints. Besides, many methods cannot be accelerated with parallel computation or control the number of returned suspicious nodes because they provide a set of subgraphs with diverse node sizes. These drawbacks affect the real-world applications of existing methods. In this paper, we propose an Ensemble-based Fraud Detection (EnsemFDet) method to scale up fraud detection in bipartite graphs by decomposing the original problem into subproblems on small-sized subgraphs. By oversampling the graph and solving the subproblems, the ensemble approach further votes suspicious nodes without sacrificing the prediction accuracy. Extensive experiments have been done on real transaction data from JD.com, which is one of the world's largest e-commerce platforms. Experimental results demonstrate the effectiveness, practicability, and scalability of EnsemFDet. More specifically, EnsemFDet is up to 100x faster than the state-of-the-art methods due to its parallelism with all aspects of data.

Yuxiang Ren, Bo Liu, Chao Huang et al.

Graph representation learning is to learn universal node representations that preserve both node attributes and structural information. The derived node representations can be used to serve various downstream tasks, such as node classification and node clustering. When a graph is heterogeneous, the problem becomes more challenging than the homogeneous graph node learning problem. Inspired by the emerging information theoretic-based learning algorithm, in this paper we propose an unsupervised graph neural network Heterogeneous Deep Graph Infomax (HDGI) for heterogeneous graph representation learning. We use the meta-path structure to analyze the connections involving semantics in heterogeneous graphs and utilize graph convolution module and semantic-level attention mechanism to capture local representations. By maximizing local-global mutual information, HDGI effectively learns high-level node representations that can be utilized in downstream graph-related tasks. Experiment results show that HDGI remarkably outperforms state-of-the-art unsupervised graph representation learning methods on both classification and clustering tasks. By feeding the learned representations into a parametric model, such as logistic regression, we even achieve comparable performance in node classification tasks when comparing with state-of-the-art supervised end-to-end GNN models.

Jiyang Bai, Yuxiang Ren, Jiawei Zhang

For various optimization methods, gradient descent-based algorithms can achieve outstanding performance and have been widely used in various tasks. Among those commonly used algorithms, ADAM owns many advantages such as fast convergence with both the momentum term and the adaptive learning rate. However, since the loss functions of most deep neural networks are non-convex, ADAM also shares the drawback of getting stuck in local optima easily. To resolve such a problem, the idea of combining genetic algorithm with base learners is introduced to rediscover the best solutions. Nonetheless, from our analysis, the idea of combining genetic algorithm with a batch of base learners still has its shortcomings. The effectiveness of genetic algorithm can hardly be guaranteed if the unit models converge to close or the same solutions. To resolve this problem and further maximize the advantages of genetic algorithm with base learners, we propose to implement the boosting strategy for input model training, which can subsequently improve the effectiveness of genetic algorithm. In this paper, we introduce a novel optimization algorithm, namely Boosting based Genetic ADAM (BGADAM). With both theoretic analysis and empirical experiments, we will show that adding the boosting strategy into the BGADAM model can help models jump out the local optima and converge to better solutions.

Jiyang Bai, Yuxiang Ren, Jiawei Zhang

Optimization algorithms with momentum, e.g., (ADAM), have been widely used for building deep learning models due to the faster convergence rates compared with stochastic gradient descent (SGD). Momentum helps accelerate SGD in the relevant directions in parameter updating, which can minify the oscillations of parameters update route. However, there exist errors in some update steps in optimization algorithms with momentum like ADAM. The fixed momentum weight (e.g., β_1 in ADAM) will propagate errors in momentum computing. In this paper, we introduce a novel optimization algorithm, namely Discriminative wEight on Adaptive Momentum (DEAM). Instead of assigning the momentum term weight with a fixed hyperparameter, DEAM proposes to compute the momentum weight automatically based on the discriminative angle. In this way, DEAM involves fewer hyperparameters. DEAM also contains a novel backtrack term, which restricts redundant updates when the correction of the last step is needed. Extensive experiments demonstrate that DEAM can achieve a faster convergence rate than the existing optimization algorithms in training the deep learning models of both convex and non-convex situations.